MMsINC Database Search


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MMsINC code: MMs02068162

Type: Neutral
Formula: C₁₂H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NC(C)C)CCNC(=O)c1ccccc1

InChI:

InChI=1/C12H18N2O3S/c1-10(2)14-18(16,17)9-8-13-12(15)11-6-4-3-5-7-11/h3-7,10,14H,8-9H2,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.92359 kcal/mol

Physical Properties
Molecular Weight: 270.353 g/mol	logS: -1.99389	SlogP: 0.7442	Reactive groups: 0

Topological Properties
Globularity: 0.0369387	Sterimol/B1: 2.24294	Sterimol/B2: 4.18669	Sterimol/B3: 4.39161
Sterimol/B4: 4.63386	Sterimol/L: 16.2265

Surface and Volume Properties
Accessible surface: 514.027	Positive charged surface: 297.228	Negative charged surface: 216.799	Volume: 253.375
Hydrophobic surface: 349.881	Hydrophilic surface: 164.146

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.