MMsINC Database Search


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MMsINC code: MMs02734014

Type: Neutral
Formula: C₁₀H₁₀ClN₃S

SMILES:

Clc1ccc(cc1)-c1nnc(SC)n1C

InChI:

InChI=1/C10H10ClN3S/c1-14-9(12-13-10(14)15-2)7-3-5-8(11)6-4-7/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0919 kcal/mol

Physical Properties
Molecular Weight: 239.73 g/mol	logS: -4.92048	SlogP: 3.2166	Reactive groups: 0

Topological Properties
Globularity: 0.0172856	Sterimol/B1: 1.97381	Sterimol/B2: 2.10533	Sterimol/B3: 2.81782
Sterimol/B4: 5.94077	Sterimol/L: 15.3377

Surface and Volume Properties
Accessible surface: 429.168	Positive charged surface: 206.445	Negative charged surface: 222.724	Volume: 212.625
Hydrophobic surface: 348.99	Hydrophilic surface: 80.178

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.