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PUBCHEM-ZINC04573703

 MMsINC code: MMs03136359
Type: Neutral
Formula: C22H31N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccc(cc1)CCCCC)CCC(C)C
InChI:   InChI=1/C22H31N3O2S/c1-4-5-6-7-18-8-10-19(11-9-18)21(27)25(14-12-17(2)3)16-20(26)24-22-23-13-15-28-22/h8-11,13,15,17H,4-7,12,14,16H2,1-3H3,(H,23,24,26)

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Potential Energy
Epot(MMFF94)=89.4891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.575 g/mol  logS: -6.98704  SlogP: 5.00277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763287  Sterimol/B1: 2.5134  Sterimol/B2: 4.50959  Sterimol/B3: 5.59833
  Sterimol/B4: 9.68993  Sterimol/L: 19.0218 
 
 Surface and Volume Properties
  Accessible surface: 736.366  Positive charged surface: 493.285  Negative charged surface: 243.081  Volume: 407.25
  Hydrophobic surface: 584.077  Hydrophilic surface: 152.289
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.