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ASINEX-ZINC04848356

 MMsINC code: MMs00378740
Type: Neutral
Formula: C18H28N4O4S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC1OCCC1)CC(=O)NC(C)(C)C
InChI:   InChI=1/C18H28N4O4S/c1-18(2,3)21-15(24)12-22(11-13-5-4-9-26-13)16(25)7-6-14(23)20-17-19-8-10-27-17/h8,10,13H,4-7,9,11-12H2,1-3H3,(H,21,24)(H,19,20,23)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=79.7981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.512 g/mol  logS: -2.73798  SlogP: 1.7841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608627  Sterimol/B1: 2.28172  Sterimol/B2: 3.46877  Sterimol/B3: 3.81699
  Sterimol/B4: 9.92701  Sterimol/L: 19.0935 
 
 Surface and Volume Properties
  Accessible surface: 694.535  Positive charged surface: 497.335  Negative charged surface: 197.2  Volume: 378
  Hydrophobic surface: 511.461  Hydrophilic surface: 183.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.