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ASINEX-ZINC04967254

 MMsINC code: MMs00416091
Type: Neutral
Formula: C21H24ClN4S+
SMILES:   Clc1ccc(NC(=S)N2CC(CCC2)c2[nH+]c3cc(C)c(cc3[nH]2)C)cc1
InChI:   InChI=1/C21H23ClN4S/c1-13-10-18-19(11-14(13)2)25-20(24-18)15-4-3-9-26(12-15)21(27)23-17-7-5-16(22)6-8-17/h5-8,10-11,15H,3-4,9,12H2,1-2H3,(H,23,27)(H,24,25)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.97 g/mol  logS: -6.94135  SlogP: 4.82864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498263  Sterimol/B1: 2.29056  Sterimol/B2: 4.65725  Sterimol/B3: 4.71534
  Sterimol/B4: 4.7923  Sterimol/L: 21.6425 
 
 Surface and Volume Properties
  Accessible surface: 686.472  Positive charged surface: 399.064  Negative charged surface: 287.408  Volume: 384.875
  Hydrophobic surface: 563.074  Hydrophilic surface: 123.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs00416092
ASINEX-ZINC04967254