MMsINC Database Search


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MMsINC code: MMs02609973

Type: Neutral
Formula: C₁₅H₁₆ClN₃OS

SMILES:

Clc1cnc(Sc2ccc(NC(=O)C(C)(C)C)cc2)nc1

InChI:

InChI=1/C15H16ClN3OS/c1-15(2,3)13(20)19-11-4-6-12(7-5-11)21-14-17-8-10(16)9-18-14/h4-9H,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4693 kcal/mol

Physical Properties
Molecular Weight: 321.832 g/mol	logS: -5.28379	SlogP: 4.2658	Reactive groups: 0

Topological Properties
Globularity: 0.0737706	Sterimol/B1: 2.46499	Sterimol/B2: 4.15732	Sterimol/B3: 5.11435
Sterimol/B4: 5.20714	Sterimol/L: 16.8481

Surface and Volume Properties
Accessible surface: 560.994	Positive charged surface: 319.649	Negative charged surface: 241.344	Volume: 294
Hydrophobic surface: 419.694	Hydrophilic surface: 141.3

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.