MMsINC Database Search


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MMsINC code: MMs00849327

Type: Neutral
Formula: C₁₂H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)CCNC(=O)C

InChI:

InChI=1/C12H18N2O3S/c1-10(15)13-9-8-11-4-6-12(7-5-11)18(16,17)14(2)3/h4-7H,8-9H2,1-3H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8384 kcal/mol

Physical Properties
Molecular Weight: 270.353 g/mol	logS: -1.5134	SlogP: 0.61547	Reactive groups: 0

Topological Properties
Globularity: 0.0487444	Sterimol/B1: 2.98164	Sterimol/B2: 3.61789	Sterimol/B3: 3.6185
Sterimol/B4: 3.81986	Sterimol/L: 16.5704

Surface and Volume Properties
Accessible surface: 508.915	Positive charged surface: 343.797	Negative charged surface: 165.118	Volume: 252.125
Hydrophobic surface: 394.908	Hydrophilic surface: 114.007

Pharmacophoric Properties
Hydrogen bond donors: 1	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.