MMsINC Database Search


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MMsINC code: MMs01646146

Type: Neutral
Formula: C₁₆H₁₄ClN₃S

SMILES:

Clc1cc(NC(=S)NC)ccc1C(C#N)c1ccccc1

InChI:

InChI=1/C16H14ClN3S/c1-19-16(21)20-12-7-8-13(15(17)9-12)14(10-18)11-5-3-2-4-6-11/h2-9,14H,1H3,(H2,19,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.966 kcal/mol

Physical Properties
Molecular Weight: 315.828 g/mol	logS: -5.43398	SlogP: 3.91168	Reactive groups: 0

Topological Properties
Globularity: 0.105473	Sterimol/B1: 3.08472	Sterimol/B2: 3.59667	Sterimol/B3: 5.11768
Sterimol/B4: 6.86248	Sterimol/L: 14.7805

Surface and Volume Properties
Accessible surface: 546.666	Positive charged surface: 281.83	Negative charged surface: 264.836	Volume: 290
Hydrophobic surface: 382.25	Hydrophilic surface: 164.416

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.