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ASINEX-ZINC00916826

 MMsINC code: MMs00218856
Type: Neutral
Formula: C20H27N3O3S
SMILES:   S=C(N(CC1=Cc2cc(ccc2NC1=O)CC)CCO)NCC1OCCC1
InChI:   InChI=1/C20H27N3O3S/c1-2-14-5-6-18-15(10-14)11-16(19(25)22-18)13-23(7-8-24)20(27)21-12-17-4-3-9-26-17/h5-6,10-11,17,24H,2-4,7-9,12-13H2,1H3,(H,21,27)(H,22,25)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=72.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.52 g/mol  logS: -5.06778  SlogP: 1.93227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918018  Sterimol/B1: 2.34239  Sterimol/B2: 4.23049  Sterimol/B3: 4.58658
  Sterimol/B4: 9.30756  Sterimol/L: 15.8944 
 
 Surface and Volume Properties
  Accessible surface: 675.054  Positive charged surface: 485.995  Negative charged surface: 189.06  Volume: 375.625
  Hydrophobic surface: 498.154  Hydrophilic surface: 176.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.