MMsINC Database Search


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MMsINC code: MMs01455929

Type: Neutral
Formula: C₁₇H₁₅ClN₄O₃S

SMILES:

Clc1ccc(nc1)NC(=O)C(Sc1oc(nn1)-c1ccc(OC)cc1)C

InChI:

InChI=1/C17H15ClN4O3S/c1-10(15(23)20-14-8-5-12(18)9-19-14)26-17-22-21-16(25-17)11-3-6-13(24-2)7-4-11/h3-10H,1-2H3,(H,19,20,23)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8221 kcal/mol

Physical Properties
Molecular Weight: 390.851 g/mol	logS: -7.13648	SlogP: 3.9129	Reactive groups: 0

Topological Properties
Globularity: 0.0121154	Sterimol/B1: 2.36081	Sterimol/B2: 2.85516	Sterimol/B3: 4.13039
Sterimol/B4: 5.41234	Sterimol/L: 23.4586

Surface and Volume Properties
Accessible surface: 644.976	Positive charged surface: 355.362	Negative charged surface: 289.613	Volume: 337
Hydrophobic surface: 468.03	Hydrophilic surface: 176.946

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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: no related molecules available.