MMsINC Database Search


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MMsINC code: MMs01342269

Type: Neutral
Formula: C₁₅H₁₆ClN₃S

SMILES:

Clc1cc(NC(=S)N(N)Cc2ccccc2)ccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.344 kcal/mol

Physical Properties
Molecular Weight: 305.833 g/mol	logS: -5.28742	SlogP: 3.98752	Reactive groups: 0

Topological Properties
Globularity: 0.0982741	Sterimol/B1: 3.75827	Sterimol/B2: 3.90202	Sterimol/B3: 4.83915
Sterimol/B4: 5.51335	Sterimol/L: 15.6572

Surface and Volume Properties
Accessible surface: 530.577	Positive charged surface: 275.818	Negative charged surface: 254.759	Volume: 285.625
Hydrophobic surface: 421.26	Hydrophilic surface: 109.317

Pharmacophoric Properties
Hydrogen bond donors: 2	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.