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CHEMDIV-ZINC04792998

 MMsINC code: MMs00956686
Type: Neutral
Formula: C23H23N5O3S
SMILES:   s1c2CCCc2c2c1N(CC(=O)Nc1[nH]nc(c1)C)C(=O)N(C2=O)c1cc(C)c(cc1
)C
InChI:   InChI=1/C23H23N5O3S/c1-12-7-8-15(9-13(12)2)28-21(30)20-16-5-4-6-17(16)32-22(20)27(23(28)31)11-19(29)24-18-10-14(3)25-26-18/h7-10H,4-6,11H2,1-3H3,(H2,24,25,26,29)

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Potential Energy
Epot(MMFF94)=142.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.535 g/mol  logS: -6.09334  SlogP: 4.1106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17024  Sterimol/B1: 3.04887  Sterimol/B2: 4.45713  Sterimol/B3: 4.53327
  Sterimol/B4: 11.0725  Sterimol/L: 16.7829 
 
 Surface and Volume Properties
  Accessible surface: 731.754  Positive charged surface: 459.666  Negative charged surface: 272.088  Volume: 410.125
  Hydrophobic surface: 581.988  Hydrophilic surface: 149.766
 
 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: no related molecules available.