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MMsINC code: MMs01455616

Type: Neutral
Formula: C₁₇H₁₆N₄O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)c1cc2nccnc2cc1

InChI:

InChI=1/C17H16N4O3S/c18-25(23,24)14-4-1-12(2-5-14)7-8-21-17(22)13-3-6-15-16(11-13)20-10-9-19-15/h1-6,9-11H,7-8H2,(H,21,22)(H2,18,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8143 kcal/mol

Physical Properties
Molecular Weight: 356.406 g/mol	logS: -2.88619	SlogP: 1.24967	Reactive groups: 0

Topological Properties
Globularity: 0.0265267	Sterimol/B1: 2.42	Sterimol/B2: 3.85232	Sterimol/B3: 3.98753
Sterimol/B4: 4.81619	Sterimol/L: 21.0888

Surface and Volume Properties
Accessible surface: 600.358	Positive charged surface: 358.011	Negative charged surface: 242.347	Volume: 314.625
Hydrophobic surface: 382.225	Hydrophilic surface: 218.133

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01455617
ENAMINE-ZINC03458513