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PUBCHEM-ZINC00690130

 MMsINC code: MMs02728362
Type: Neutral
Formula: C24H29N5O4S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccc(cc1)C)C1CC1)CC(=O)N1CCN(CC1)C(=O
)C
InChI:   InChI=1/C24H29N5O4S/c1-16-3-5-18(6-4-16)23(33)29(20-7-8-20)14-21(31)26-24-25-19(15-34-24)13-22(32)28-11-9-27(10-12-28)17(2)30/h3-6,15,20H,7-14H2,1-2H3,(H,25,26,31)

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Potential Energy
Epot(MMFF94)=222.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.593 g/mol  logS: -4.39643  SlogP: 1.92799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469313  Sterimol/B1: 1.969  Sterimol/B2: 3.95026  Sterimol/B3: 5.21909
  Sterimol/B4: 10.9672  Sterimol/L: 20.9667 
 
 Surface and Volume Properties
  Accessible surface: 786.666  Positive charged surface: 510.566  Negative charged surface: 276.1  Volume: 446.875
  Hydrophobic surface: 608.532  Hydrophilic surface: 178.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.