MMsINC Database Search


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MMsINC code: MMs01753238

Type: Neutral
Formula: C₁₅H₁₀ClN₃OS

SMILES:

Clc1ccc(NC=2S\C(=C/c3cccnc3)\C(=O)N=2)cc1

InChI:

InChI=1/C15H10ClN3OS/c16-11-3-5-12(6-4-11)18-15-19-14(20)13(21-15)8-10-2-1-7-17-9-10/h1-9H,(H,18,19,20)/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3743 kcal/mol

Physical Properties
Molecular Weight: 315.784 g/mol	logS: -4.48544	SlogP: 3.8174	Reactive groups: 0

Topological Properties
Globularity: 0.00925243	Sterimol/B1: 2.55941	Sterimol/B2: 2.58161	Sterimol/B3: 2.67502
Sterimol/B4: 6.23916	Sterimol/L: 17.8288

Surface and Volume Properties
Accessible surface: 522.194	Positive charged surface: 263.662	Negative charged surface: 258.532	Volume: 271.625
Hydrophobic surface: 394.399	Hydrophilic surface: 127.795

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.