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ENAMINE-ZINC03292738

 MMsINC code: MMs01354125
Type: Neutral
Formula: C21H21N4O3S2+
SMILES:   s1c2c(N=C(NC2=O)C[NH+]2CCN(S(=O)(=O)c3cc4c(cc3)cccc4)CC2)cc1
InChI:   InChI=1/C21H20N4O3S2/c26-21-20-18(7-12-29-20)22-19(23-21)14-24-8-10-25(11-9-24)30(27,28)17-6-5-15-3-1-2-4-16(15)13-17/h1-7,12-13H,8-11,14H2,(H,22,23,26)/p+1

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Potential Energy
Epot(MMFF94)=72.9642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.556 g/mol  logS: -5.60624  SlogP: 1.2641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10418  Sterimol/B1: 2.99854  Sterimol/B2: 4.08619  Sterimol/B3: 4.35969
  Sterimol/B4: 8.3136  Sterimol/L: 17.5512 
 
 Surface and Volume Properties
  Accessible surface: 659.756  Positive charged surface: 361.515  Negative charged surface: 291.305  Volume: 389.75
  Hydrophobic surface: 498.217  Hydrophilic surface: 161.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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


MMs01354126
ENAMINE-ZINC03292738