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ENAMINE-ZINC04948098

 MMsINC code: MMs01568766
Type: Neutral
Formula: C18H19N5O3S
SMILES:   S(C(C(=O)NC(=O)NC)c1ccccc1)c1nnc(n1C)-c1ccoc1C
InChI:   InChI=1/C18H19N5O3S/c1-11-13(9-10-26-11)15-21-22-18(23(15)3)27-14(12-7-5-4-6-8-12)16(24)20-17(25)19-2/h4-10,14H,1-3H3,(H2,19,20,24,25)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=54.3854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.448 g/mol  logS: -6.26723  SlogP: 3.12722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659926  Sterimol/B1: 2.75176  Sterimol/B2: 4.33146  Sterimol/B3: 4.8563
  Sterimol/B4: 6.5802  Sterimol/L: 18.9942 
 
 Surface and Volume Properties
  Accessible surface: 646.729  Positive charged surface: 408.824  Negative charged surface: 237.905  Volume: 351.25
  Hydrophobic surface: 492.601  Hydrophilic surface: 154.128
 
 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.