MMsINC Database Search


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MMsINC code: MMs02356320

Type: Neutral
Formula: C₁₀H₁₃NS

SMILES:

S=C(NCC)Cc1ccccc1

InChI:

InChI=1/C10H13NS/c1-2-11-10(12)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.694 kcal/mol

Physical Properties
Molecular Weight: 179.287 g/mol	logS: -3.15465	SlogP: 2.16597	Reactive groups: 0

Topological Properties
Globularity: 0.0795921	Sterimol/B1: 3.39282	Sterimol/B2: 3.61884	Sterimol/B3: 3.61938
Sterimol/B4: 3.67864	Sterimol/L: 13.3634

Surface and Volume Properties
Accessible surface: 397.727	Positive charged surface: 253.308	Negative charged surface: 144.418	Volume: 186.125
Hydrophobic surface: 313.992	Hydrophilic surface: 83.735

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.