MMsINC Database Search


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MMsINC code: MMs01650042

Type: Neutral
Formula: C₁₅H₁₅N₄O₃S+

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CNC(=O)c1[nH+]c2n(c1)C=CC=C2

InChI:

InChI=1/C15H14N4O3S/c16-23(21,22)12-6-4-11(5-7-12)9-17-15(20)13-10-19-8-2-1-3-14(19)18-13/h1-8,10H,9H2,(H,17,20)(H2,16,21,22)/p+1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.19168 kcal/mol

Physical Properties
Molecular Weight: 331.376 g/mol	logS: -2.88489	SlogP: 0.6435	Reactive groups: 0

Topological Properties
Globularity: 0.0372213	Sterimol/B1: 2.63012	Sterimol/B2: 3.17914	Sterimol/B3: 3.51043
Sterimol/B4: 7.069	Sterimol/L: 17.9513

Surface and Volume Properties
Accessible surface: 568.577	Positive charged surface: 340.777	Negative charged surface: 227.801	Volume: 289
Hydrophobic surface: 307.78	Hydrophilic surface: 260.797

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs01650043
ENAMINE-ZINC06025900