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CHEMDIV-ZINC06876798

 MMsINC code: MMs01051890
Type: Neutral
Formula: C20H25N5O2S
SMILES:   S1c2nc(cn2N=C1N1CC(CCC1)C(=O)NC(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C20H25N5O2S/c1-13(2)21-18(26)15-5-4-10-24(11-15)20-23-25-12-17(22-19(25)28-20)14-6-8-16(27-3)9-7-14/h6-9,12-13,15H,4-5,10-11H2,1-3H3,(H,21,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.519 g/mol  logS: -4.97002  SlogP: 3.0201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187057  Sterimol/B1: 2.06183  Sterimol/B2: 2.54422  Sterimol/B3: 4.14035
  Sterimol/B4: 8.98556  Sterimol/L: 21.8969 
 
 Surface and Volume Properties
  Accessible surface: 695.906  Positive charged surface: 467.022  Negative charged surface: 228.884  Volume: 381.75
  Hydrophobic surface: 530.757  Hydrophilic surface: 165.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.