MMsINC Database Search


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MMsINC code: MMs02630652

Type: Neutral
Formula: C₁₅H₁₆ClN₃S

SMILES:

Clc1ccccc1CN(Cc1cccnc1)C(=S)NC

InChI:

InChI=1/C15H16ClN3S/c1-17-15(20)19(10-12-5-4-8-18-9-12)11-13-6-2-3-7-14(13)16/h2-9H,10-11H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3944 kcal/mol

Physical Properties
Molecular Weight: 305.833 g/mol	logS: -3.96387	SlogP: 3.7743	Reactive groups: 0

Topological Properties
Globularity: 0.101625	Sterimol/B1: 1.98341	Sterimol/B2: 2.87277	Sterimol/B3: 4.48325
Sterimol/B4: 9.07035	Sterimol/L: 14.1777

Surface and Volume Properties
Accessible surface: 505.928	Positive charged surface: 309.28	Negative charged surface: 196.648	Volume: 285.5
Hydrophobic surface: 422.23	Hydrophilic surface: 83.698

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.