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CHEMDIV-ZINC05022432

 MMsINC code: MMs00979486
Type: Neutral
Formula: C21H27N3O2S
SMILES:   s1c-2c(cc1C(=O)NCCN(CCCC)CC)C(=O)N(c1c-2cccc1)C
InChI:   InChI=1/C21H27N3O2S/c1-4-6-12-24(5-2)13-11-22-20(25)18-14-16-19(27-18)15-9-7-8-10-17(15)23(3)21(16)26/h7-10,14H,4-6,11-13H2,1-3H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.532 g/mol  logS: -5.22066  SlogP: 3.8569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296991  Sterimol/B1: 2.90311  Sterimol/B2: 2.97835  Sterimol/B3: 4.83115
  Sterimol/B4: 7.02196  Sterimol/L: 20.6084 
 
 Surface and Volume Properties
  Accessible surface: 693.816  Positive charged surface: 452.774  Negative charged surface: 241.042  Volume: 379.125
  Hydrophobic surface: 562.505  Hydrophilic surface: 131.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00979487
CHEMDIV-ZINC05022432