MMsINC Database Search


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MMsINC code: MMs00623406

Type: Neutral
Formula: C₁₄H₁₈ClN₃S

SMILES:

Clc1ccc(N2NC3(NC2=S)CCCCC3C)cc1

InChI:

InChI=1/C14H18ClN3S/c1-10-4-2-3-9-14(10)16-13(19)18(17-14)12-7-5-11(15)6-8-12/h5-8,10,17H,2-4,9H2,1H3,(H,16,19)/t10-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5327 kcal/mol

Physical Properties
Molecular Weight: 295.838 g/mol	logS: -4.84813	SlogP: 3.4455	Reactive groups: 0

Topological Properties
Globularity: 0.152627	Sterimol/B1: 2.18093	Sterimol/B2: 2.54083	Sterimol/B3: 5.8308
Sterimol/B4: 6.28177	Sterimol/L: 14.4479

Surface and Volume Properties
Accessible surface: 502.362	Positive charged surface: 267.041	Negative charged surface: 235.321	Volume: 274.625
Hydrophobic surface: 399.684	Hydrophilic surface: 102.678

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

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.