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COMGENEX-ZINC04762422

 MMsINC code: MMs01158658
Type: Neutral
Formula: C18H31N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(CC)C)C(=O)CC(CC(C)(C)C)C
InChI:   InChI=1/C18H31N3O2S/c1-7-14(3)21(12-15(22)20-17-19-8-9-24-17)16(23)10-13(2)11-18(4,5)6/h8-9,13-14H,7,10-12H2,1-6H3,(H,19,20,22)/t13-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=109.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.531 g/mol  logS: -5.28156  SlogP: 4.1711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134003  Sterimol/B1: 2.20224  Sterimol/B2: 5.17308  Sterimol/B3: 6.40863
  Sterimol/B4: 6.5121  Sterimol/L: 17.092 
 
 Surface and Volume Properties
  Accessible surface: 623.479  Positive charged surface: 424.374  Negative charged surface: 199.104  Volume: 363.25
  Hydrophobic surface: 447.078  Hydrophilic surface: 176.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.