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PUBCHEM-ZINC00742224

 MMsINC code: MMs02735645
Type: Neutral
Formula: C18H21N3O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1cc(ccc1)C)CC1OCCC1
InChI:   InChI=1/C18H21N3O3S/c1-13-4-2-5-14(10-13)17(23)21(11-15-6-3-8-24-15)12-16(22)20-18-19-7-9-25-18/h2,4-5,7,9-10,15H,3,6,8,11-12H2,1H3,(H,19,20,22)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=105.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.45 g/mol  logS: -4.06176  SlogP: 2.71142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686372  Sterimol/B1: 2.29726  Sterimol/B2: 3.04402  Sterimol/B3: 3.69176
  Sterimol/B4: 10.4442  Sterimol/L: 15.7948 
 
 Surface and Volume Properties
  Accessible surface: 616.298  Positive charged surface: 406.525  Negative charged surface: 209.774  Volume: 337.375
  Hydrophobic surface: 526.393  Hydrophilic surface: 89.905
 
 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.