MMsINC Database Search


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MMsINC code: MMs02931068

Type: Neutral
Formula: C₁₇H₁₆ClN₅S

SMILES:

Clc1ccc(cc1)Cn1ncc(NC(=S)Nc2ncccc2C)c1

InChI:

InChI=1/C17H16ClN5S/c1-12-3-2-8-19-16(12)22-17(24)21-15-9-20-23(11-15)10-13-4-6-14(18)7-5-13/h2-9,11H,10H2,1H3,(H2,19,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.797 kcal/mol

Physical Properties
Molecular Weight: 357.869 g/mol	logS: -4.51452	SlogP: 4.36352	Reactive groups: 0

Topological Properties
Globularity: 0.0539705	Sterimol/B1: 2.74253	Sterimol/B2: 3.5174	Sterimol/B3: 4.48953
Sterimol/B4: 6.72016	Sterimol/L: 17.8091

Surface and Volume Properties
Accessible surface: 608.577	Positive charged surface: 350.701	Negative charged surface: 257.876	Volume: 325.375
Hydrophobic surface: 485.451	Hydrophilic surface: 123.126

Pharmacophoric Properties
Hydrogen bond donors: 2	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.