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ENAMINE-ZINC03238388

 MMsINC code: MMs01323315
Type: Neutral
Formula: C17H14Cl3N5O4S2
SMILES:   Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)(=O)N)c1c(nn(c1Cl)-c1ccc(Cl)cc
1)C
InChI:   InChI=1/C17H14Cl3N5O4S2/c1-8-15(16(20)25(23-8)10-4-2-9(18)3-5-10)17-22-12-6-11(19)13(30(21,26)27)7-14(12)31(28,29)24-17/h2-7,17,22,24H,1H3,(H2,21,26,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.821 g/mol  logS: -6.02483  SlogP: 3.28642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160163  Sterimol/B1: 2.29887  Sterimol/B2: 3.11604  Sterimol/B3: 6.97842
  Sterimol/B4: 7.71211  Sterimol/L: 17.9742 
 
 Surface and Volume Properties
  Accessible surface: 650.13  Positive charged surface: 257.056  Negative charged surface: 393.074  Volume: 383.25
  Hydrophobic surface: 425.42  Hydrophilic surface: 224.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01323316
ENAMINE-ZINC03238388