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ENAMINE-ZINC05268907

 MMsINC code: MMs01606252
Type: Neutral
Formula: C20H23N4O3S+
SMILES:   s1c(C)c(cc1C)C(=O)CCC(=O)NNC(=O)Cc1[nH+]c2c(n1C)cccc2
InChI:   InChI=1/C20H22N4O3S/c1-12-10-14(13(2)28-12)17(25)8-9-19(26)22-23-20(27)11-18-21-15-6-4-5-7-16(15)24(18)3/h4-7,10H,8-9,11H2,1-3H3,(H,22,26)(H,23,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.495 g/mol  logS: -4.14173  SlogP: 2.38291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336209  Sterimol/B1: 2.3715  Sterimol/B2: 4.16505  Sterimol/B3: 4.45063
  Sterimol/B4: 7.05427  Sterimol/L: 22.2259 
 
 Surface and Volume Properties
  Accessible surface: 715.111  Positive charged surface: 452.189  Negative charged surface: 262.922  Volume: 377.75
  Hydrophobic surface: 525.57  Hydrophilic surface: 189.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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


MMs01606253
ENAMINE-ZINC05268907