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PUBCHEM-ZINC00690153

 MMsINC code: MMs02728369
Type: Neutral
Formula: C24H31N5O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccc(cc1)C)C1CC1)CC(=O)N1CCN(CC1)CC
InChI:   InChI=1/C24H31N5O3S/c1-3-27-10-12-28(13-11-27)22(31)14-19-16-33-24(25-19)26-21(30)15-29(20-8-9-20)23(32)18-6-4-17(2)5-7-18/h4-7,16,20H,3,8-15H2,1-2H3,(H,25,26,30)

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Potential Energy
Epot(MMFF94)=185.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.61 g/mol  logS: -4.54759  SlogP: 2.40139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224504  Sterimol/B1: 3.43417  Sterimol/B2: 3.7286  Sterimol/B3: 5.94967
  Sterimol/B4: 7.07058  Sterimol/L: 21.479 
 
 Surface and Volume Properties
  Accessible surface: 787.433  Positive charged surface: 541.347  Negative charged surface: 246.086  Volume: 450
  Hydrophobic surface: 630.276  Hydrophilic surface: 157.157
 
 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: 1
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Ions/Tautomers related molecules


MMs02728370
PUBCHEM-ZINC00690153