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CHEMBRIDGE-ZINC02941798

 MMsINC code: MMs00742822
Type: Neutral
Formula: C20H25N5O2S
SMILES:   S=C(Nc1ccc(cc1)C(=O)NCCN(CC)CC)NC(=O)c1cccnc1
InChI:   InChI=1/C20H25N5O2S/c1-3-25(4-2)13-12-22-18(26)15-7-9-17(10-8-15)23-20(28)24-19(27)16-6-5-11-21-14-16/h5-11,14H,3-4,12-13H2,1-2H3,(H,22,26)(H2,23,24,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.519 g/mol  logS: -4.25866  SlogP: 2.28  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140094  Sterimol/B1: 2.30839  Sterimol/B2: 2.70449  Sterimol/B3: 3.99854
  Sterimol/B4: 6.31985  Sterimol/L: 23.7558 
 
 Surface and Volume Properties
  Accessible surface: 711.638  Positive charged surface: 473.623  Negative charged surface: 238.014  Volume: 383.625
  Hydrophobic surface: 495.367  Hydrophilic surface: 216.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00742823
CHEMBRIDGE-ZINC02941798