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PUBCHEM-ZINC05074368

 MMsINC code: MMs03197631
Type: Neutral
Formula: C20H29N5O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)NC(C)(C)C)C(CC)C)-c1ccc(cc1)C
InChI:   InChI=1/C20H29N5O2S/c1-7-13(3)15(21-18(27)23-20(4,5)6)16(26)22-19-25-24-17(28-19)14-10-8-12(2)9-11-14/h8-11,13,15H,7H2,1-6H3,(H2,21,23,27)(H,22,25,26)/t13-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=68.3791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.551 g/mol  logS: -6.92615  SlogP: 3.96442  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0377189  Sterimol/B1: 1.969  Sterimol/B2: 2.53697  Sterimol/B3: 4.80329
  Sterimol/B4: 8.40406  Sterimol/L: 21.6029 
 
 Surface and Volume Properties
  Accessible surface: 706.483  Positive charged surface: 431.408  Negative charged surface: 275.075  Volume: 394.5
  Hydrophobic surface: 502.74  Hydrophilic surface: 203.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.