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ENAMINE-ZINC03521656

 MMsINC code: MMs01489396
Type: Neutral
Formula: C18H24ClN5O2S
SMILES:   Clc1ccc(cc1)-c1nnc(SC(C(=O)NC(=O)N)C)n1CCCCCC
InChI:   InChI=1/C18H24ClN5O2S/c1-3-4-5-6-11-24-15(13-7-9-14(19)10-8-13)22-23-18(24)27-12(2)16(25)21-17(20)26/h7-10,12H,3-6,11H2,1-2H3,(H3,20,21,25,26)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.942 g/mol  logS: -7.82942  SlogP: 4.1207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399232  Sterimol/B1: 2.22302  Sterimol/B2: 2.28651  Sterimol/B3: 4.09585
  Sterimol/B4: 12.3515  Sterimol/L: 18.2994 
 
 Surface and Volume Properties
  Accessible surface: 700.348  Positive charged surface: 410.428  Negative charged surface: 289.92  Volume: 375.375
  Hydrophobic surface: 447.158  Hydrophilic surface: 253.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.