MMsINC Database Search


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MMsINC code: MMs02132676

Type: Neutral
Formula: C₁₂H₁₈N₂S₂

SMILES:

s1c2c(cc1)C(N(CC2)C(=S)NC)CCC

InChI:

InChI=1/C12H18N2S2/c1-3-4-10-9-6-8-16-11(9)5-7-14(10)12(15)13-2/h6,8,10H,3-5,7H2,1-2H3,(H,13,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.508 kcal/mol

Physical Properties
Molecular Weight: 254.422 g/mol	logS: -3.75456	SlogP: 3.04717	Reactive groups: 0

Topological Properties
Globularity: 0.324824	Sterimol/B1: 2.27549	Sterimol/B2: 2.90492	Sterimol/B3: 4.5293
Sterimol/B4: 8.36379	Sterimol/L: 11.8616

Surface and Volume Properties
Accessible surface: 463.685	Positive charged surface: 293.282	Negative charged surface: 170.403	Volume: 246.625
Hydrophobic surface: 378.24	Hydrophilic surface: 85.445

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