PUBCHEM-ZINC00534634

MMsINC code: MMs02700409

• Type: Neutral
• Formula: C₁₅H₁₅ClN₄O₂S
• SMILES: Clc1ccccc1C1N(C(=S)NC)C(Cc2[nH]cnc12)C(O)=O
• InChI: InChI=1/C15H15ClN4O2S/c1-17-15(23)20-11(14(21)22)6-10-12(19-7-18-10)13(20)8-4-2-3-5-9(8)16/h2-5,7,11,13H,6H2,1H3,(H,17,23)(H,18,19)(H,21,22)/t11-,13-/m1/s1

Potential Energy
Epot(MMFF94)=221.875 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.83 g/mol
• logS: -4.31178
• SlogP: 2.06357
• Reactive groups: 0

Topological Properties

• Globularity: 0.193213
• Sterimol/B1: 3.18782
• Sterimol/B2: 3.40851
• Sterimol/B3: 5.60948
• Sterimol/B4: 8.49946
• Sterimol/L: 11.6876

Surface and Volume Properties

• Accessible surface: 503.236
• Positive charged surface: 316.989
• Negative charged surface: 186.247
• Volume: 290.125
• Hydrophobic surface: 352.669
• Hydrophilic surface: 150.567

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1