MMsINC Database Search


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MMsINC code: MMs01079071

Type: Neutral
Formula: C₁₇H₁₅NO₃S

SMILES:

S(O)(=O)(=O)c1c2c(cccc2Nc2ccc(cc2)C)ccc1

InChI:

InChI=1/C17H15NO3S/c1-12-8-10-14(11-9-12)18-15-6-2-4-13-5-3-7-16(17(13)15)22(19,20)21/h2-11,18H,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.792 kcal/mol

Physical Properties
Molecular Weight: 313.377 g/mol	logS: -5.40707	SlogP: 3.57282	Reactive groups: 0

Topological Properties
Globularity: 0.0936067	Sterimol/B1: 2.46124	Sterimol/B2: 4.45081	Sterimol/B3: 5.06172
Sterimol/B4: 6.08203	Sterimol/L: 14.5684

Surface and Volume Properties
Accessible surface: 508.275	Positive charged surface: 264.506	Negative charged surface: 235.171	Volume: 279.25
Hydrophobic surface: 415.841	Hydrophilic surface: 92.434

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01079072
CHEMSTAR-ZINC01712810