MMsINC Database Search


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MMsINC code: MMs02163763

Type: Neutral
Formula: C₁₀H₁₂ClN₃S

SMILES:

Clc1cc(NC(=S)\N=C\N(C)C)ccc1

InChI:

InChI=1/C10H12ClN3S/c1-14(2)7-12-10(15)13-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,13,15)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2026 kcal/mol

Physical Properties
Molecular Weight: 241.746 g/mol	logS: -3.66981	SlogP: 2.6267	Reactive groups: 0

Topological Properties
Globularity: 0.0298059	Sterimol/B1: 2.49728	Sterimol/B2: 2.67732	Sterimol/B3: 3.64243
Sterimol/B4: 5.28378	Sterimol/L: 14.7222

Surface and Volume Properties
Accessible surface: 464.842	Positive charged surface: 286.215	Negative charged surface: 178.627	Volume: 222.375
Hydrophobic surface: 366.984	Hydrophilic surface: 97.858

Pharmacophoric Properties
Hydrogen bond donors: 1	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.