MMsINC Database Search


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MMsINC code: MMs02127487

Type: Neutral
Formula: C₁₁H₁₄N₃S+

SMILES:

s1cc([n+](C)c1NCc1cccnc1)C

InChI:

InChI=1/C11H13N3S/c1-9-8-15-11(14(9)2)13-7-10-4-3-5-12-6-10/h3-6,8H,7H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.249 kcal/mol

Physical Properties
Molecular Weight: 220.32 g/mol	logS: -1.34548	SlogP: 2.51372	Reactive groups: 0

Topological Properties
Globularity: 0.0700613	Sterimol/B1: 3.14451	Sterimol/B2: 3.45733	Sterimol/B3: 3.77193
Sterimol/B4: 4.88926	Sterimol/L: 14.367

Surface and Volume Properties
Accessible surface: 445.213	Positive charged surface: 309.576	Negative charged surface: 135.636	Volume: 215.5
Hydrophobic surface: 386.612	Hydrophilic surface: 58.601

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.