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CHEMDIV-ZINC06900090

 MMsINC code: MMs01058530
Type: Neutral
Formula: C18H17N5O2S
SMILES:   s1ccnc1NC(=O)CN1N=Cc2c(n(c3c2cccc3)CCC)C1=O
InChI:   InChI=1/C18H17N5O2S/c1-2-8-22-14-6-4-3-5-12(14)13-10-20-23(17(25)16(13)22)11-15(24)21-18-19-7-9-26-18/h3-7,9-10H,2,8,11H2,1H3,(H,19,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.433 g/mol  logS: -4.12027  SlogP: 3.2026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927464  Sterimol/B1: 2.07555  Sterimol/B2: 3.96206  Sterimol/B3: 4.70412
  Sterimol/B4: 9.38094  Sterimol/L: 17.8612 
 
 Surface and Volume Properties
  Accessible surface: 608.645  Positive charged surface: 376.371  Negative charged surface: 226.714  Volume: 331.75
  Hydrophobic surface: 448.241  Hydrophilic surface: 160.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: no related molecules available.