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NCID-ZINC01763958

 MMsINC code: MMs02368760
Type: Neutral
Formula: C18H20N4O3S
SMILES:   S=C(NNC(=O)C(NC(OCc1ccccc1)=O)Cc1ccccc1)N
InChI:   InChI=1/C18H20N4O3S/c19-17(26)22-21-16(23)15(11-13-7-3-1-4-8-13)20-18(24)25-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,20,24)(H,21,23)(H3,19,22,26)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=65.5797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.449 g/mol  logS: -4.69497  SlogP: 1.65487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053069  Sterimol/B1: 2.30828  Sterimol/B2: 3.28181  Sterimol/B3: 3.56033
  Sterimol/B4: 9.79255  Sterimol/L: 18.8746 
 
 Surface and Volume Properties
  Accessible surface: 639.689  Positive charged surface: 345.275  Negative charged surface: 294.413  Volume: 344.375
  Hydrophobic surface: 395.268  Hydrophilic surface: 244.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.