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ASINEX-ZINC04848346

 MMsINC code: MMs00378730
Type: Neutral
Formula: C20H26N4O3S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC(=O)NC(C)(C)C)c1ccc(cc1)C
InChI:   InChI=1/C20H26N4O3S/c1-14-5-7-15(8-6-14)24(13-17(26)23-20(2,3)4)18(27)10-9-16(25)22-19-21-11-12-28-19/h5-8,11-12H,9-10,13H2,1-4H3,(H,23,26)(H,21,22,25)

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Potential Energy
Epot(MMFF94)=91.4886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.519 g/mol  logS: -4.34074  SlogP: 3.11812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746133  Sterimol/B1: 2.18717  Sterimol/B2: 3.11049  Sterimol/B3: 4.72845
  Sterimol/B4: 10.4305  Sterimol/L: 19.3453 
 
 Surface and Volume Properties
  Accessible surface: 700.341  Positive charged surface: 463.232  Negative charged surface: 237.109  Volume: 388.375
  Hydrophobic surface: 527.562  Hydrophilic surface: 172.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.