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PHARMEK-ZINC01300724

 MMsINC code: MMs02621020
Type: Ionized
Formula: C24H22N5O4S-
SMILES:   S(=O)([O-])(=[NH])c1cc(ccc1C)C1=NN\C(=N\c2cc(C(=O)NC)c(OC)cc
2)\c2c1cccc2
InChI:   InChI=1/C24H23N5O4S/c1-14-8-9-15(12-21(14)34(25,31)32)22-17-6-4-5-7-18(17)23(29-28-22)27-16-10-11-20(33-3)19(13-16)24(30)26-2/h4-13H,1-3H3,(H4,25,26,27,29,30,31,32)/p-1

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Potential Energy
Epot(MMFF94)=107.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.537 g/mol  logS: -6.48596  SlogP: 2.76872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11265  Sterimol/B1: 2.85162  Sterimol/B2: 3.32635  Sterimol/B3: 5.8941
  Sterimol/B4: 9.20247  Sterimol/L: 18.6591 
 
 Surface and Volume Properties
  Accessible surface: 762.868  Positive charged surface: 459.318  Negative charged surface: 303.55  Volume: 428.5
  Hydrophobic surface: 581.304  Hydrophilic surface: 181.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 3  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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Parent related molecule:


MMs02621019
PHARMEK-ZINC01300724