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CHEMDIV-ZINC02494357

 MMsINC code: MMs00881592
Type: Neutral
Formula: C21H31N3O3S
SMILES:   s1cccc1CN(C(=O)C1NC(=O)CC1)C(CC)(C(=O)NC1CCCCC1)C
InChI:   InChI=1/C21H31N3O3S/c1-3-21(2,20(27)22-15-8-5-4-6-9-15)24(14-16-10-7-13-28-16)19(26)17-11-12-18(25)23-17/h7,10,13,15,17H,3-6,8-9,11-12,14H2,1-2H3,(H,22,27)(H,23,25)/t17-,21+/m0/s1

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Potential Energy
Epot(MMFF94)=126.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.563 g/mol  logS: -4.13669  SlogP: 3.2393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264235  Sterimol/B1: 2.53383  Sterimol/B2: 4.5396  Sterimol/B3: 5.68723
  Sterimol/B4: 9.71271  Sterimol/L: 16.0018 
 
 Surface and Volume Properties
  Accessible surface: 623.843  Positive charged surface: 397.066  Negative charged surface: 226.777  Volume: 391.5
  Hydrophobic surface: 477.42  Hydrophilic surface: 146.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.