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ENAMINE-ZINC05262955

 MMsINC code: MMs01604326
Type: Neutral
Formula: C15H19N4O3S+
SMILES:   S(C(C(=O)NC(=O)NC)C)c1[nH+]ccn1-c1ccc(OC)cc1
InChI:   InChI=1/C15H18N4O3S/c1-10(13(20)18-14(21)16-2)23-15-17-8-9-19(15)11-4-6-12(22-3)7-5-11/h4-10H,1-3H3,(H2,16,18,20,21)/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.408 g/mol  logS: -4.08441  SlogP: 1.2362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103151  Sterimol/B1: 2.38152  Sterimol/B2: 5.84997  Sterimol/B3: 6.13966
  Sterimol/B4: 6.25775  Sterimol/L: 16.6543 
 
 Surface and Volume Properties
  Accessible surface: 592.969  Positive charged surface: 436.193  Negative charged surface: 156.776  Volume: 312
  Hydrophobic surface: 366.902  Hydrophilic surface: 226.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01604327
ENAMINE-ZINC05262955